Human Carboxylesterase 2 in Cocaine Metabolism

Pedro R. Figueiredo,Ricardo D. Gonzalez,Alexandra T. P. Carvalho

Molecular Catalysis（2021）

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摘要

•Cocaine conversion by the human Carboxylesterase 1 poses therapeutic challenges;.•The metabolite benzoylecgonine is very difficult to hydrolyze;.•The human Carboxylesterase 2 metabolites have better toxicity profiles;.•The motions of the proteins’ alpha-helices are important for substrate entry;.•The mechanism of cocaine hydrolysis was described by QM/MM MD simulations.

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关键词

human carboxylesterase 2,enzymes,quantum mechanics/molecular mechanics md simulations,reaction mechanisms,cocaine hydrolysis,drug metabolism

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